(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

C22H25N3O2 — CID 19870590

IUPAC(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(/C=C/C(=O)N3CCCC3)c[nH]c2c1)N1CCCC1
InChIInChI=1S/C22H25N3O2/c26-21(24-11-1-2-12-24)9-6-17-5-8-19-18(16-23-20(19)15-17)7-10-22(27)25-13-3-4-14-25/h5-10,15-16,23H,1-4,11-14H2/b9-6+,10-7+
InChIKeyBJDODARVYKLTTI-KZZDLZNXSA-N
MW363.46 g/mol
LogP3.44
Rot. Bonds4

About (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 19870590) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID19870590
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(/C=C/C(=O)N3CCCC3)c[nH]c2c1)N1CCCC1
InChIInChI=1S/C22H25N3O2/c26-21(24-11-1-2-12-24)9-6-17-5-8-19-18(16-23-20(19)15-17)7-10-22(27)25-13-3-4-14-25/h5-10,15-16,23H,1-4,11-14H2/b9-6+,10-7+
InChIKeyBJDODARVYKLTTI-KZZDLZNXSA-N
XLogP3.44
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(3-fluoro-4-methylphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 141141574
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 19870590) is (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc2c(/C=C/C(=O)N3CCCC3)c[nH]c2c1)N1CCCC1.
What is the InChIKey of (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is BJDODARVYKLTTI-KZZDLZNXSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-21(24-11-1-2-12-24)9-6-17-5-8-19-18(16-23-20(19)15-17)7-10-22(27)25-13-3-4-14-25/h5-10,15-16,23H,1-4,11-14H2/b9-6+,10-7+.
What are the key properties of (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-indol-6-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 19870590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).